(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

C33H43F2N3O6 — CID 157378595

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 157378595) has the molecular formula C33H43F2N3O6 and a molecular weight of 615.72 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• PubChem CID: 157378595
• Molecular Formula: C33H43F2N3O6
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.31
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C(F)F
• InChI: InChI=1S/C33H43F2N3O6/c1-33(2,3)21-16-28(40)43-26-12-8-10-19(26)9-6-5-7-11-23-31(37-24-15-20(42-4)13-14-22(24)36-23)44-27-17-38(32(21)41)25(18-39)29(27)30(34)35/h13-15,18-19,21,25-27,29-30H,5-12,16-17H2,1-4H3/t19-,21-,25-,26-,27+,29+/m1/s1
• InChIKey: CGGOBGHLVSBPNC-AQWLQVNYSA-N
• XLogP: 5.56
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 157378595) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C(F)F.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The InChIKey is CGGOBGHLVSBPNC-AQWLQVNYSA-N. The full InChI is InChI=1S/C33H43F2N3O6/c1-33(2,3)21-16-28(40)43-26-12-8-10-19(26)9-6-5-7-11-23-31(37-24-15-20(42-4)13-14-22(24)36-23)44-27-17-38(32(21)41)25(18-39)29(27)30(34)35/h13-15,18-19,21,25-27,29-30H,5-12,16-17H2,1-4H3/t19-,21-,25-,26-,27+,29+/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 615.72 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 157378595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).